693.932 PEOPLE
| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Thygesen, Ks
Technical University of Denmark
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (36/36 displayed)
- 2023Electronic structure of intertwined kagome, honeycomb, and triangular sublattices of the intermetallics MCo2Al9 (M = Sr, Ba)citations
- 2023Exciton superfluidity in two-dimensional heterostructures from first principlescitations
- 2022Computational Discovery and Experimental Demonstration of Boron Phosphide Ultraviolet Nanoresonatorscitations
- 2022Quantum point defects in 2D materials - the QPOD databasecitations
- 2022Copper-incorporation for polytypism and bandgap engineering of MAPbBr3 perovskite thin films with enhanced near-Infrared photocurrent-responsecitations
- 2022A facile strategy for the growth of high-quality tungsten disulfide crystals mediated by oxygen-deficient oxide precursorscitations
- 2022Structure modulation for bandgap engineered vacancy-ordered Cs3Bi2Br9 perovskite structures through copper alloyingcitations
- 2021Band structure of MoSTe Janus nanotubescitations
- 2020Engineering Atomically Sharp Potential Steps and Band Alignment at Solid Interfaces using 2D Janus Layerscitations
- 2019Finite-momentum exciton landscape in mono- and bilayer transition metal dichalcogenidescitations
- 2018Electron–phonon interaction and transport properties of metallic bulk and monolayer transition metal dichalcogenide TaS2citations
- 2018Local Plasmon Engineering in Doped Graphenecitations
- 2017Calculating excitons, plasmons, and quasiparticles in 2D materials and van der Waals heterostructurescitations
- 2017Band structure engineered layered metals for low-loss plasmonicscitations
- 2017Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3citations
- 2016Atomically Thin Ordered Alloys of Transition Metal Dichalcogenides: Stability and Band Structurescitations
- 2016Defect-Tolerant Monolayer Transition Metal Dichalcogenidescitations
- 2016Limitations of effective medium theory in multilayer graphite/hBN heterostructurescitations
- 2016Efficient many-body calculations for two-dimensional materials using exact limits for the screened potential: Band gaps of MoS2, h-BN, and phosphorenecitations
- 2015Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids - The renormalized ALDA and electron gas kernelscitations
- 2015Computational 2D Materials Databasecitations
- 2015Band-gap engineering of functional perovskites through quantum confinement and tunnelingcitations
- 2014Simultaneous description of conductance and thermopower in single-molecule junctions from many-body ab initio calculationscitations
- 2013Beyond the random phase approximationcitations
- 2013Bandgap Engineering of Double Perovskites for One- and Two-photon Water Splittingcitations
- 2013Stability and bandgaps of layered perovskites for one- and two-photon water splittingcitations
- 2012Conventional and acoustic surface plasmons on noble metal surfaces: a time-dependent density functional theory studycitations
- 2012First-principles quantum transport modeling of thermoelectricity in single-molecule nanojunctions with graphene nanoribbon electrodescitations
- 2012Computational screening of perovskite metal oxides for optimal solar light capturecitations
- 2012Spatially resolved quantum plasmon modes in metallic nano-films from first-principles
- 2011Multiterminal single-molecule-graphene-nanoribbon junctions with the thermoelectric figure of merit optimized via evanescent mode transport and gate voltagecitations
- 2011Nonlocal Screening of Plasmons in Graphene by Semiconducting and Metallic Substratescitations
- 2011Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfacescitations
- 2011Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctionscitations
- 2010Graphene on metals: A van der Waals density functional studycitations
- 2009Conductance of Conjugated Molecular Wires: Length Dependence, Anchoring Groups, and Band Alignmentcitations
Places of action
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article
Computational screening of perovskite metal oxides for optimal solar light capture
Abstract
One of the possible solutions to the world’s rapidly increasing energy demand is the development of new photoelectrochemical cells with improved light absorption. This requires development of semiconductor materials which have appropriate bandgaps to absorb a large part of the solar spectrum at the same time as being stable in aqueous environments. Here we demonstrate an efficient, computational screening of relevant oxide and oxynitride materials based on electronic structure calculations resulting in the reduction of a vast space of 5400 different materials to only 15 promising candidates. The screening is based on an efficient and reliable way of calculating semiconductor band gaps. The outcome of the screening includes all already known successful materials of the types investigated plus some new ones which warrant further experimental investigation.